3-(3,5-dichlorophenyl)-3-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoylamino]propanoic acid

C21H25Cl2N5O4 — CID 10435346

IUPAC3-(3,5-dichlorophenyl)-3-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoylamino]propanoic acid
SMILESCc1ccnc(NCCCCC(=O)NNC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C21H25Cl2N5O4/c1-13-5-7-25-18(8-13)24-6-3-2-4-19(29)27-28-21(32)26-17(12-20(30)31)14-9-15(22)11-16(23)10-14/h5,7-11,17H,2-4,6,12H2,1H3,(H,24,25)(H,27,29)(H,30,31)(H2,26,28,32)
InChIKeyVNWMBEFZMNRHEI-UHFFFAOYSA-N
MW482.37 g/mol
LogP3.83
Rot. Bonds10

About 3-(3,5-dichlorophenyl)-3-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoylamino]propanoic acid

3-(3,5-dichlorophenyl)-3-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoylamino]propanoic acid (PubChem CID 10435346) has the molecular formula C21H25Cl2N5O4 and a molecular weight of 482.37 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-3-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-3-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoylamino]propanoic acid
PubChem CID10435346
Molecular FormulaC21H25Cl2N5O4
Molecular Weight482.37 g/mol
Exact Mass481.13
IUPAC Name3-(3,5-dichlorophenyl)-3-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoylamino]propanoic acid
SMILESCc1ccnc(NCCCCC(=O)NNC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1
InChIInChI=1S/C21H25Cl2N5O4/c1-13-5-7-25-18(8-13)24-6-3-2-4-19(29)27-28-21(32)26-17(12-20(30)31)14-9-15(22)11-16(23)10-14/h5,7-11,17H,2-4,6,12H2,1H3,(H,24,25)(H,27,29)(H,30,31)(H2,26,28,32)
InChIKeyVNWMBEFZMNRHEI-UHFFFAOYSA-N
XLogP3.83
TPSA132.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 53.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-Dichloro-phenyl)-3-{2-[5-(4-methyl-pyridin-2-ylamino)-pentanoylamino]-acetylamino}-propionic acid
CID 10994476
3-(4-Chlorophenyl)-3-[[5-(pyridin-2-ylamino)pentanoylamino]carbamoylamino]propanoic acid
CID 44300973
3-(3,5-Dichloro-phenyl)-4-{N''-[5-(4-methyl-pyridin-2-ylamino)-pentanoyl]-hydrazinocarbonyl}-butyric acid
CID 10678165
3-(3,5-Dichlorophenyl)-5-oxo-5-[2-[3-(pyridin-2-ylamino)benzoyl]hydrazinyl]pentanoic acid
CID 18768256
3-(4-Bromophenyl)-3-[[5-(pyridin-2-ylamino)pentanoylamino]carbamoylamino]propanoic acid
CID 44300972
3-(4-Fluorophenyl)-3-[[5-(pyridin-2-ylamino)pentanoylamino]carbamoylamino]propanoic acid
CID 44300974
3-Phenyl-3-[[5-(pyridin-2-ylamino)pentanoylamino]carbamoylamino]propanoic acid
CID 44301010
3-(4-Chlorophenyl)-5-oxo-5-[2-[5-(pyridin-2-ylamino)pentanoyl]hydrazinyl]pentanoic acid
CID 44301064
3-(3,5-Dichlorophenyl)-5-oxo-5-[2-[5-(pyridin-2-ylamino)pentanoyl]hydrazinyl]pentanoic acid
CID 44301286
3-(3,5-Dichlorophenyl)-3-[[5-(pyridin-2-ylamino)pentanoylamino]carbamoylamino]propanoic acid
CID 44301350
3-[4-(3-Chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid
CID 18518098
3-(3,5-Dichlorophenyl)-3-[[2-[2-(pyridin-2-ylamino)ethoxycarbonylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 69588041

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-3-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoylamino]propanoic acid?
The IUPAC name of 3-(3,5-dichlorophenyl)-3-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoylamino]propanoic acid (CID 10435346) is 3-(3,5-dichlorophenyl)-3-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-3-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoylamino]propanoic acid?
The canonical SMILES for 3-(3,5-dichlorophenyl)-3-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoylamino]propanoic acid is Cc1ccnc(NCCCCC(=O)NNC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-3-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoylamino]propanoic acid?
The InChIKey is VNWMBEFZMNRHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O4/c1-13-5-7-25-18(8-13)24-6-3-2-4-19(29)27-28-21(32)26-17(12-20(30)31)14-9-15(22)11-16(23)10-14/h5,7-11,17H,2-4,6,12H2,1H3,(H,24,25)(H,27,29)(H,30,31)(H2,26,28,32).
What are the key properties of 3-(3,5-dichlorophenyl)-3-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoylamino]propanoic acid?
3-(3,5-dichlorophenyl)-3-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoylamino]propanoic acid has a molecular weight of 482.37 g/mol, XLogP of 3.83, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-3-[[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]carbamoylamino]propanoic acid is sourced from PubChem (CID 10435346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).